Vibrational Frequencies calculated at QCISD/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3203 |
3056 |
4.32 |
|
|
|
2 |
A' |
1367 |
1304 |
24.55 |
|
|
|
3 |
A' |
1132 |
1080 |
181.88 |
|
|
|
4 |
A' |
635 |
606 |
21.70 |
|
|
|
5 |
A' |
366 |
349 |
0.44 |
|
|
|
6 |
A' |
175 |
167 |
0.00 |
|
|
|
7 |
A" |
1238 |
1182 |
104.89 |
|
|
|
8 |
A" |
737 |
703 |
174.36 |
|
|
|
9 |
A" |
306 |
292 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4580.0 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4369.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.